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Volumn 108, Issue 26, 2004, Pages 5670-5677

Electronic structures and spectroscopic properties of 6μ-electron ring molecules and ions E2N2 and E42+ (E = S, Se, Te)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CRYSTAL STRUCTURE; MAGNETIC FIELD EFFECTS; MIXTURES; NEGATIVE IONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

EID: 3142763289     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp049462f     Document Type: Article
Times cited : (57)

References (70)
  • 13
    • 3142748487 scopus 로고    scopus 로고
    • note
    • 2.
  • 31
    • 0000533004 scopus 로고
    • and references therein
    • Bartlett, R. J. J. Phys. Chem. 1989, 93, 1697 and references therein.
    • (1989) J. Phys. Chem. , vol.93 , pp. 1697
    • Bartlett, R.J.1
  • 46
    • 3142767772 scopus 로고    scopus 로고
    • note
    • 47 1.725 and 2.030 Å for S-N and S-S bonds, respectively.
  • 48
    • 3142761788 scopus 로고    scopus 로고
    • note
    • 49
  • 51
    • 3142732282 scopus 로고    scopus 로고
    • note
    • 52
  • 53
    • 3142717656 scopus 로고    scopus 로고
    • note
    • 54,55
  • 57
    • 3142664887 scopus 로고    scopus 로고
    • note
    • 2 is 93% aromatic or it has 6% diradical character in its electronic structure.
  • 59
    • 3142727965 scopus 로고    scopus 로고
    • note
    • 17 by the cc-pVTZ basis set used in the present work. He concluded from the point of view of the [6,6]-CAS wave function that structure 4 lies lower in energy than structure 3 with the resonance model 2-2′ lying very close in energy with respect to 4. In fact, in case of the larger basis set, 2-2′ is slightly more stable than 4. We are grateful to the referee for providing us information from his CASVB calculations.
  • 67
    • 3142707473 scopus 로고    scopus 로고
    • note
    • 68


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.